N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 626219
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C24H27N5O2/c1-2-16-31-22-8-4-3-6-20(22)18-28-14-10-21(11-15-28)29-23(9-13-26-29)27-24(30)19-7-5-12-25-17-19/h2-9,12-13,17,21H,1,10-11,14-16,18H2,(H,27,30)
• InChIKey: GQGGMLIBLBIRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.067756
• LogD (pH = 7.4): 1.8456143
• Log P: 2.689467
• 摩尔折射率: 133.2809 cm^3
• 极化性: 46.16677 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8